GENERAL INFO

Title: 000074588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.30354491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -0.5272 -0.6503 1.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0363 -118.8246 -123.9777 2.1900 1.3972 -2.8445

JOB |

Energies

Energy Value Units
SCF Done: -1098.30361379 Eh
Zero-point correction 0.310108 Eh
Thermal correction to Energy 0.329978 Eh
Thermal correction to Enthalpy 0.330923 Eh
Thermal correction to Gibbs Free Energy 0.258521 Eh
Sum of electronic and zero-point Energies -1097.993506 Eh
Sum of electronic and thermal Energies -1097.973635 Eh
Sum of electronic and thermal Enthalpies -1097.972691 Eh
Sum of electronic and thermal Free Energies -1098.045093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2851 0.7972 -0.6018 1.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6729 -122.2017 -123.9633 0.4946 -1.4888 -2.8635

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